2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid

C21H19NO5S — CID 54481093

IUPAC2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19NO5S/c23-21(24)16-27-19-11-7-10-18(14-19)22(15-17-8-3-1-4-9-17)28(25,26)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,23,24)
InChIKeyXPAPOBNPQNKNMR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.55
Rot. Bonds8

About 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid

2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid (PubChem CID 54481093) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
PubChem CID54481093
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19NO5S/c23-21(24)16-27-19-11-7-10-18(14-19)22(15-17-8-3-1-4-9-17)28(25,26)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,23,24)
InChIKeyXPAPOBNPQNKNMR-UHFFFAOYSA-N
XLogP3.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
ethyl 2-[3-[benzenesulfonyl(propyl)amino]phenoxy]acetate
CID 54433523
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
N-benzyl-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 1100135
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46152490
2-(3-ethoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100535124
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125047162
N-benzyl-2-(3-methylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 55733109

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid (CID 54481093) is 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid is O=C(O)COc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid?
The InChIKey is XPAPOBNPQNKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-21(24)16-27-19-11-7-10-18(14-19)22(15-17-8-3-1-4-9-17)28(25,26)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,23,24).
What are the key properties of 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid?
2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 54481093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).